3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide

C26H35N3O4S — CID 26020558

IUPAC3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc(OCC)c1OCC
InChIInChI=1S/C26H35N3O4S/c1-5-31-22-16-19(17-23(32-6-2)24(22)33-7-3)25(30)28-26(34)27-20-11-13-21(14-12-20)29-15-9-8-10-18(29)4/h11-14,16-18H,5-10,15H2,1-4H3,(H2,27,28,30,34)/t18-/m0/s1
InChIKeyANRDDEBCWOLRDL-SFHVURJKSA-N
MW485.65 g/mol
LogP5.39
Rot. Bonds9

About 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide

3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 26020558) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID26020558
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc(OCC)c1OCC
InChIInChI=1S/C26H35N3O4S/c1-5-31-22-16-19(17-23(32-6-2)24(22)33-7-3)25(30)28-26(34)27-20-11-13-21(14-12-20)29-15-9-8-10-18(29)4/h11-14,16-18H,5-10,15H2,1-4H3,(H2,27,28,30,34)/t18-/m0/s1
InChIKeyANRDDEBCWOLRDL-SFHVURJKSA-N
XLogP5.39
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116461
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
CID 40922060
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
CID 26012819
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116463
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
5-bromo-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 40862470
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide (CID 26020558) is 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is ANRDDEBCWOLRDL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-5-31-22-16-19(17-23(32-6-2)24(22)33-7-3)25(30)28-26(34)27-20-11-13-21(14-12-20)29-15-9-8-10-18(29)4/h11-14,16-18H,5-10,15H2,1-4H3,(H2,27,28,30,34)/t18-/m0/s1.
What are the key properties of 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide?
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 485.65 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26020558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).